2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole

C21H25N5O2S2 — CID 133467171

IUPAC2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(c3nnc(-c4ccccn4)s3)CC2)cc1
InChIInChI=1S/C21H25N5O2S2/c1-3-16(2)17-7-9-18(10-8-17)30(27,28)26-14-12-25(13-15-26)21-24-23-20(29-21)19-6-4-5-11-22-19/h4-11,16H,3,12-15H2,1-2H3
InChIKeyJPUNFZBCXZOMLJ-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.62
Rot. Bonds6

About 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole

2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole (PubChem CID 133467171) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
PubChem CID133467171
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(c3nnc(-c4ccccn4)s3)CC2)cc1
InChIInChI=1S/C21H25N5O2S2/c1-3-16(2)17-7-9-18(10-8-17)30(27,28)26-14-12-25(13-15-26)21-24-23-20(29-21)19-6-4-5-11-22-19/h4-11,16H,3,12-15H2,1-2H3
InChIKeyJPUNFZBCXZOMLJ-UHFFFAOYSA-N
XLogP3.62
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole with MolForge

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Related Compounds

2-(4-methylsulfonylpiperazin-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467685
2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
CID 25476221
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627
3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133467725
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133381608
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
2-[4-(ethoxymethyl)piperidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 75477890
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780892
2-pyridin-2-yl-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole
CID 133476364
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780877
methyl 2-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetate
CID 75477877

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole (CID 133467171) is 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is CCC(C)c1ccc(S(=O)(=O)N2CCN(c3nnc(-c4ccccn4)s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The InChIKey is JPUNFZBCXZOMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-3-16(2)17-7-9-18(10-8-17)30(27,28)26-14-12-25(13-15-26)21-24-23-20(29-21)19-6-4-5-11-22-19/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole has a molecular weight of 443.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 133467171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).